REMARK Name = BDB033139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.940 -1.813 1.186 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.169 -1.143 0.182 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.049 -1.009 1.246 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.035 -2.165 1.263 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.165 -1.792 0.397 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.886 -0.600 0.877 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.060 0.272 1.732 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.376 0.368 1.218 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.212 -1.193 2.257 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.038 -2.321 0.019 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.316 -2.106 1.194 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.904 -2.221 2.410 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -6.197 -2.566 2.441 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.970 -2.820 1.379 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.357 -2.707 0.186 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.425 -2.206 -1.204 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.564 -0.464 -2.478 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.194 -1.801 -2.270 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.532 -2.770 -3.220 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.270 -2.407 -4.348 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.638 -1.076 -4.535 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.340 -0.736 -5.622 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.280 -0.095 -3.620 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.980 0.979 -0.504 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.133 0.598 -1.556 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.027 1.094 -1.764 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.445 1.995 0.431 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.011 1.906 1.849 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.583 3.418 -0.121 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.375 1.585 -0.915 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.387 0.551 -0.403 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.165 -0.951 1.522 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.139 0.241 1.731 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.331 -0.155 2.433 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.221 -0.993 1.684 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.679 -0.324 0.380 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.477 0.173 -0.426 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.509 0.978 0.438 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.537 0.847 0.690 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.205 1.420 1.473 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.202 0.641 0.742 0.00 0.00 +0.035 S ATOM 42 O LIG 1 9.710 1.780 1.471 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 9.461 -0.715 1.172 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 9.640 0.789 -0.984 0.00 0.00 +0.176 C ATOM 45 C LIG 1 11.141 0.663 -1.161 0.00 0.00 +0.187 C ATOM 46 O LIG 1 11.646 1.941 -1.584 0.00 0.00 -0.378 OA ATOM 47 C LIG 1 10.605 2.907 -1.412 0.00 0.00 +0.162 C ATOM 48 C LIG 1 9.314 2.140 -1.580 0.00 0.00 +0.058 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11